GENERAL INFO

Title: 000134331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 6 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1667.63100887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9276 2.4555 2.5731 6.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0580 -122.8790 -129.1938 0.1369 10.2575 -4.2820

JOB |

Energies

Energy Value Units
SCF Done: -1667.63097323 Eh
Zero-point correction 0.208364 Eh
Thermal correction to Energy 0.228357 Eh
Thermal correction to Enthalpy 0.229301 Eh
Thermal correction to Gibbs Free Energy 0.158459 Eh
Sum of electronic and zero-point Energies -1667.422609 Eh
Sum of electronic and thermal Energies -1667.402616 Eh
Sum of electronic and thermal Enthalpies -1667.401672 Eh
Sum of electronic and thermal Free Energies -1667.472514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0582 2.9853 -1.4744 6.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3416 -126.8345 -125.4412 -4.1201 10.4760 5.4827

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